Beyond Prediction: AI as a Creative Partner in Organic Synthesis

Abstract Artificial intelligence (AI) has rapidly progressed from being a niche curiosity to becoming a real force in the chemical sciences. In organic synthesis, however, AI’s role is still mostly viewed in two ways: helping automate retrosynthetic planning and speeding up reaction optimization. These advances—like the retrosynthesis engine developed by Segler et al. (2018)1 and the optimization workflows from Doyle’s group (Shields et al., 2021)2—have been game-changing in specific cases. But if we see AI only in these roles, we risk overlooking its bigger potential.